CID 101461902

7702-71-8

Structural Information

Molecular Formula
C16H22O7
SMILES
CC1=CC(=C(C=C1)C(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C16H22O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21)/t11-,12-,13+,14-,16+/m0/s1
InChIKey
ADQJSAVCKZSGMK-JHZZJYKESA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-methyl-2-propan-2-ylphenoxy)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.13657 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.14385 173.5
[M+Na]+ 349.12579 178.9
[M-H]- 325.12929 175.8
[M+NH4]+ 344.17039 183.8
[M+K]+ 365.09973 178.1
[M+H-H2O]+ 309.13383 167.0
[M+HCOO]- 371.13477 185.4
[M+CH3COO]- 385.15042 203.9
[M+Na-2H]- 347.11124 170.6
[M]+ 326.13602 173.1
[M]- 326.13712 173.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.